Chlorine in PDB 4ya0: Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep

All present enzymatic activity of Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep:
3.4.25.1;

The structure of Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep, PDB code: 4ya0 was solved by E.M.Huber, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	137.600, 299.890, 145.920, 90.00, 113.15, 90.00
R / Rfree (%)	19.4 / 21.6

The structure of Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep also contains other interesting chemical elements:

Magnesium

(Mg)

7 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep (pdb code 4ya0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep, PDB code: 4ya0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:30.0 occ:1.00 OH H:TYR69 2.9 45.9 1.0 NH1 G:ARG111 3.0 48.5 1.0 OD1 G:ASN114 3.1 47.6 1.0 CB G:ASN114 3.6 43.7 1.0 CD G:ARG111 3.6 48.6 1.0 CG G:ASN114 3.7 44.2 1.0 CZ H:TYR69 3.8 44.0 1.0 CE2 H:TYR69 3.8 43.5 1.0 CZ G:ARG111 4.0 49.9 1.0 NE G:ARG111 4.2 49.8 1.0 CA G:ARG111 4.6 46.4 1.0 O G:ARG111 4.7 47.9 1.0 CG G:ARG111 4.9 47.2 1.0 ND2 G:ASN114 5.0 44.2 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Yeast 20S Proteasome BETA2-H116E Mutant in Complex with Ac-Pae-Ep within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:30.0 occ:1.00 OH V:TYR69 2.9 54.1 1.0 OD1 U:ASN114 3.0 51.8 1.0 NH1 U:ARG111 3.1 53.1 1.0 CB U:ASN114 3.5 45.2 1.0 CD U:ARG111 3.6 48.9 1.0 CG U:ASN114 3.6 47.9 1.0 CE2 V:TYR69 3.8 53.1 1.0 CZ V:TYR69 3.8 53.9 1.0 CZ U:ARG111 4.1 51.7 1.0 NE U:ARG111 4.3 50.9 1.0 CA U:ARG111 4.6 45.8 1.0 O U:ARG111 4.7 45.5 1.0 ND2 U:ASN114 4.9 48.5 1.0 OD2 O:ASP87 4.9 62.5 1.0 CG U:ARG111 4.9 47.6 1.0 CA U:ASN114 5.0 44.3 1.0

E.M.Huber, G.De Bruin, W.Heinemeyer, G.Paniagua Soriano, H.S.Overkleeft, M.Groll. Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc. V. 137 7835 2015.
ISSN: ESSN 1520-5126
PubMed: 26020686
DOI: 10.1021/JACS.5B03688